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PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories.

James A. GrahamJonathan W. EssexSyma Khalid
Published in: J. Chem. Inf. Model. (2017)
Keyphrases
  • coarse grained
  • fine grained
  • molecular dynamics
  • probabilistic model
  • access control
  • artificial intelligence
  • moving objects
  • active learning
  • mathematical models
  • scientific data